About 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 654463) has the molecular formula C28H30N6O3
and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.
Molecular Properties
| Compound Name | 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide |
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| PubChem CID | 654463 |
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| Molecular Formula | C28H30N6O3 |
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| Molecular Weight | 498.59 g/mol |
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| Exact Mass | 498.24 |
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| IUPAC Name | 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide |
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| SMILES | O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 |
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| InChI | InChI=1S/C28H30N6O3/c35-26(20-34-25-11-5-4-10-24(25)31-32-34)33(17-14-21-7-2-1-3-8-21)27(22-12-15-29-16-13-22)28(36)30-19-23-9-6-18-37-23/h4-7,9-13,15-16,18,27H,1-3,8,14,17,19-20H2,(H,30,36) |
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| InChIKey | AJZWGTDNKIXHPO-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 106.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.59 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 654463) is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is AJZWGTDNKIXHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c35-26(20-34-25-11-5-4-10-24(25)31-32-34)33(17-14-21-7-2-1-3-8-21)27(22-12-15-29-16-13-22)28(36)30-19-23-9-6-18-37-23/h4-7,9-13,15-16,18,27H,1-3,8,14,17,19-20H2,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 498.59 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexen-1-yl)ethyl]amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 654463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).